3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C29H29N7O3 — CID 68950887

IUPAC3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3n[nH]c(CNc4nc5ccccc5[nH]4)n3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C29H29N7O3/c1-16-12-17(2)25(18(3)13-16)27(37)31-23(28(38)39)14-19-8-10-20(11-9-19)26-34-24(35-36-26)15-30-29-32-21-6-4-5-7-22(21)33-29/h4-13,23H,14-15H2,1-3H3,(H,31,37)(H,38,39)(H2,30,32,33)(H,34,35,36)
InChIKeyVMMKRKDDAVXUFP-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.31
Rot. Bonds9

About 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 68950887) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID68950887
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3n[nH]c(CNc4nc5ccccc5[nH]4)n3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C29H29N7O3/c1-16-12-17(2)25(18(3)13-16)27(37)31-23(28(38)39)14-19-8-10-20(11-9-19)26-34-24(35-36-26)15-30-29-32-21-6-4-5-7-22(21)33-29/h4-13,23H,14-15H2,1-3H3,(H,31,37)(H,38,39)(H2,30,32,33)(H,34,35,36)
InChIKeyVMMKRKDDAVXUFP-UHFFFAOYSA-N
XLogP4.31
TPSA148.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 68950887) is 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(-c3n[nH]c(CNc4nc5ccccc5[nH]4)n3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is VMMKRKDDAVXUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-16-12-17(2)25(18(3)13-16)27(37)31-23(28(38)39)14-19-8-10-20(11-9-19)26-34-24(35-36-26)15-30-29-32-21-6-4-5-7-22(21)33-29/h4-13,23H,14-15H2,1-3H3,(H,31,37)(H,38,39)(H2,30,32,33)(H,34,35,36).
What are the key properties of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 523.60 g/mol, XLogP of 4.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 68950887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).